LAMMPS (2 Jun 2022)
# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py

variable	x index 5
variable	y index 5
variable	z index 5

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region		box block 0 $x 0 $y 0 $z
region		box block 0 5 0 $y 0 $z
region		box block 0 5 0 5 0 $z
region		box block 0 5 0 5 0 5
create_box	1 box
Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
  1 by 1 by 2 MPI processor grid
create_atoms	1 box
Created 500 atoms
  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
  create_atoms CPU = 0.001 seconds
mass		1 1.0

velocity	all create 1.44 87287 loop geom

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve

mdi             engine
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   1.44           0              0              2.15568        1.2132167    
         1   1.4377309      0              0              2.1522832      1.211305     
         2   1.430825       0              0              2.141945       1.2054866    
         3   1.4189655      0              0              2.1241913      1.1954949    
         4   1.4016029      0              0              2.0981995      1.1808667    
         5   1.3779738      0              0              2.0628267      1.1609589    
         6   1.3471497      0              0              2.016683       1.1349892    
         7   1.3081237      0              0              1.9582612      1.1021094    
         8   1.2599751      0              0              1.8861828      1.0615437    
         9   1.2021373      0              0              1.7995995      1.0128146    
        10   1.1347688      0              0              1.6987489      0.95605588   
Total wall time: 0:00:02
